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8QKD
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BU of 8qkd by Molmil
X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 5 inner helices, sc-CC-5-24
分子名称: DI(HYDROXYETHYL)ETHER, sc-CC-5-24
著者Petrenas, R, Albanese, K.I, Woolfson, D.N.
登録日2023-09-15
公開日2024-07-03
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 20, 2024
8QAI
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BU of 8qai by Molmil
X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 7 inner helices, sc-CC-7-LI
分子名称: DI(HYDROXYETHYL)ETHER, sc-CC-7-LI
著者Petrenas, R, Albanese, K.I, Woolfson, D.N.
登録日2023-08-22
公開日2024-07-03
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 20, 2024
8QAF
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BU of 8qaf by Molmil
X-ray crystal structure of a de novo designed single-chain antiparallel 8-helix coiled-coil alpha-helical barrel, sc-apCC-8
分子名称: sc-apCC-8
著者Albanese, K.I, Petrenas, R, Woolfson, D.N.
登録日2023-08-22
公開日2024-07-03
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 20, 2024
2Y5Q
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BU of 2y5q by Molmil
Listeria monocytogenes InlB (internalin B) residues 36-392
分子名称: INTERNALIN B, ZINC ION
著者Ebbes, M, Niemann, H.H.
登録日2011-01-17
公開日2011-02-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Fold and Function of the Inlb B-Repeat.
J.Biol.Chem., 286, 2011
2Y5P
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BU of 2y5p by Molmil
B-repeat of Listeria monocytogenes InlB (internalin B)
分子名称: CALCIUM ION, CHLORIDE ION, INTERNALIN B
著者Ebbes, M, Niemann, H.H.
登録日2011-01-17
公開日2011-02-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Fold and Function of the Inlb B-Repeat.
J.Biol.Chem., 286, 2011
6GFJ
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BU of 6gfj by Molmil
Structure of RIP2 CARD domain fused to crystallisable MBP tag
分子名称: Sugar ABC transporter substrate-binding protein,Receptor-interacting serine/threonine-protein kinase 2, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Pellegrini, E, Cusack, S.
登録日2018-04-30
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献RIP2 filament formation is required for NOD2 dependent NF-kappa B signalling.
Nat Commun, 9, 2018
6IEQ
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BU of 6ieq by Molmil
Crystal Structure of HIV-1 Env ConM SOSIP.v7 in Complex with bNAb PGT124 and 35O22
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 Fab Heavy Chain, ...
著者Han, B.W, Wilson, I.A.
登録日2018-09-16
公開日2019-05-22
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3.9 Å)
主引用文献Structure and immunogenicity of a stabilized HIV-1 envelope trimer based on a group-M consensus sequence.
Nat Commun, 10, 2019
3S85
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BU of 3s85 by Molmil
Discovery of New HIV Protease Inhibitors with Potential for Convenient Dosing and Reduced Side Effects: A-790742 and A-792611.
分子名称: Protease/reverse transcriptase, methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
著者DeGoey, D.A, Flosi, W.J, Grampovnik, D.J, Flentge, C.A.
登録日2011-05-27
公開日2012-04-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
J.Med.Chem., 52, 2009
3BD1
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BU of 3bd1 by Molmil
Structure of the Cro protein from putative prophage element Xfaso 1 in Xylella fastidiosa strain Ann-1
分子名称: CHLORIDE ION, Cro protein, GLYCEROL, ...
著者Hall, B.M, Roberts, S.A, Montfort, W.R, Cordes, M.H.
登録日2007-11-13
公開日2008-03-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Transitive homology-guided structural studies lead to discovery of Cro proteins with 40% sequence identity but different folds
Proc.Natl.Acad.Sci.Usa, 105, 2008
3BO0
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BU of 3bo0 by Molmil
Ribosome-SecY complex
分子名称: 23S RIBOSOMAL RNA, PREPROTEIN TRANSLOCASE SecE SUBUNIT, PREPROTEIN TRANSLOCASE SecY SUBUNIT, ...
著者Akey, C.W, Menetret, J.F.
登録日2007-12-15
公開日2008-12-09
最終更新日2024-02-21
実験手法ELECTRON MICROSCOPY (9.6 Å)
主引用文献Ribosome binding of a single copy of the SecY complex: implications for protein translocation
Mol.Cell, 28, 2007
6H9X
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BU of 6h9x by Molmil
Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine
分子名称: 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, CALCIUM ION, ...
著者Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D.
登録日2018-08-06
公開日2019-05-15
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Acylated sulfonamide adenosines as potent inhibitors of the adenylate-forming enzyme superfamily.
Eur.J.Med.Chem., 174, 2019
3S41
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BU of 3s41 by Molmil
Glucokinase in complex with activator and glucose
分子名称: Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ...
著者Liu, S.
登録日2011-05-18
公開日2011-09-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
3BO1
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BU of 3bo1 by Molmil
Ribosome-SecY complex
分子名称: 23S RIBOSOMAL RNA, PREPROTEIN TRANSLOCASE SecE SUBUNIT, PREPROTEIN TRANSLOCASE SecY SUBUNIT, ...
著者Akey, C.W, Menetret, J.F.
登録日2007-12-15
公開日2008-12-09
最終更新日2024-02-21
実験手法ELECTRON MICROSCOPY (9.6 Å)
主引用文献Ribosome binding of a single copy of the SecY complex: implications for protein translocation
Mol.Cell, 28, 2007
2ZEC
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BU of 2zec by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
分子名称: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine, Tryptase beta 2
著者Spurlino, J.C, Lewandowski, F, Milligan, C.
登録日2007-12-08
公開日2008-12-09
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.059 Å)
主引用文献Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
3D14
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BU of 3d14 by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea
分子名称: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6
著者Elling, R.A, Baskaran, S, Allen, D.A, Oslob, J.D, Romanowski, M.J.
登録日2008-05-04
公開日2008-08-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
2ZEB
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BU of 2zeb by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
分子名称: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine, Tryptase beta 2
著者Spurlino, J.C, Lewandowski, F, Milligan, C.
登録日2007-12-08
公開日2008-12-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
3CW0
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BU of 3cw0 by Molmil
E.coli DmsD
分子名称: Twin-arginine leader-binding protein dmsD
著者Ramasamy, S, Clemons, W.
登録日2008-04-21
公開日2009-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of the twin-arginine signal-binding protein DmsD from Escherichia coli.
Acta Crystallogr.,Sect.F, 65, 2009
3D15
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BU of 3d15 by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-(3-chloro-phenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)- ethyl]-thiazol-2-yl}-urea [SNS-314]
分子名称: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea, serine/threonine kinase 6
著者Elling, R.A, Bui, M, Allen, D.A, Oslob, J.D, Romanowski, M.J.
登録日2008-05-04
公開日2009-05-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
8BI3
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BU of 8bi3 by Molmil
Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200W (crystal M200W#1)
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ...
著者Sciuk, A, Ruszkowski, M, Jaskolski, M, Loch, J.I.
登録日2022-11-01
公開日2023-05-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.452 Å)
主引用文献The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
8BKF
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BU of 8bkf by Molmil
Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200T (crystal M200T#o)
分子名称: CHLORIDE ION, Isoaspartyl peptidase subunit alpha, Isoaspartyl peptidase subunit beta, ...
著者Sciuk, A, Ruszkowski, M, Jaskolski, M, Loch, J.I.
登録日2022-11-09
公開日2023-05-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.221 Å)
主引用文献The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
8BP9
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BU of 8bp9 by Molmil
Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200W (crystal M200W#2)
分子名称: CHLORIDE ION, Isoaspartyl peptidase subunit alpha, Isoaspartyl peptidase subunit beta, ...
著者Sciuk, A, Jaskolski, M, Loch, J.I.
登録日2022-11-16
公開日2023-05-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
8BQO
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Structure of E.coli Class 2 L-asparaginase EcAIII, mutant M200I
分子名称: CHLORIDE ION, GLYCEROL, Isoaspartyl peptidase subunit alpha, ...
著者Sciuk, A, Ruszkowski, M, Jaskolski, M, Loch, J.I.
登録日2022-11-21
公開日2023-05-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
8C0I
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Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200L (acyl-enzyme intermediate)
分子名称: CHLORIDE ION, Isoaspartyl peptidase subunit alpha, Isoaspartyl peptidase subunit beta, ...
著者Sciuk, A, Jaskolski, M, Loch, J.I.
登録日2022-12-16
公開日2023-05-03
最終更新日2023-06-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
8C23
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Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200T (monoclinic form M200T#m)
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
著者Sciuk, A, Ruszkowski, M, Jaskolski, M, Loch, J.I.
登録日2022-12-21
公開日2023-05-03
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.842 Å)
主引用文献The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
3NWQ
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X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with MVT-101
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, protease
著者Torbeev, V.Y, Kent, S.B.H.
登録日2010-07-10
公開日2011-11-02
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011

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